N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 772580
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12c(nn(c1CCN(C2)C(C)C)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(C)C)C(=O)NC1CC1
• InChI: InChI=1S/C22H30N4O2/c1-15(2)25-12-11-20-19(14-25)21(22(27)23-17-6-7-17)24-26(20)13-10-16-4-8-18(28-3)9-5-16/h4-5,8-9,15,17H,6-7,10-14H2,1-3H3,(H,23,27)
• InChIKey: KOSVGMZFGJFCLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-5-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.221153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56104976
• LogD (pH = 7.4): 2.2283273
• Log P: 2.628268
• 摩尔折射率: 122.6141 cm^3
• 极化性: 42.17419 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.85
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5