5-[3-(1H-1,3-benzodiazol-1-yl)propanoyl]-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 667872
• 分子式: C28H30N6O3
• 平均质量: 498.5762
• 单一同位素质量: 498.23793885
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCn1cnc2c1cccc2)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)C(=O)CCn1cnc2c1cccc2)C(=O)NC1CC1
• InChI: InChI=1S/C28H30N6O3/c1-37-21-6-4-5-19(15-21)16-34-24-11-13-32(17-22(24)27(31-34)28(36)30-20-9-10-20)26(35)12-14-33-18-29-23-7-2-3-8-25(23)33/h2-8,15,18,20H,9-14,16-17H2,1H3,(H,30,36)
• InChIKey: VANJWDXWGKSFIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1H-1,3-benzodiazol-1-yl)propanoyl]-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[3-(1,3-benzodiazol-1-yl)propanoyl]-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[3-(1H-benzimidazol-1-yl)propanoyl]-N-cyclopropyl-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.097404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.910509
• LogD (pH = 7.4): 2.2083287
• Log P: 2.2146401
• 摩尔折射率: 150.9684 cm^3
• 极化性: 54.078606 Å^3
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.82
• LOG S: -6.57
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 7