1-(cyclopropylmethyl)-N-ethyl-5-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 721961
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c12c(nn(c1CCN(C2)Cc1[nH]c(nc1C)CC)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1[nH]c(nc1C)CC)CC1CC1
• InChI: InChI=1S/C20H30N6O/c1-4-18-22-13(3)16(23-18)12-25-9-8-17-15(11-25)19(20(27)21-5-2)24-26(17)10-14-6-7-14/h14H,4-12H2,1-3H3,(H,21,27)(H,22,23)
• InChIKey: CFVWNFSFWDCVMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.95619
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4515048
• LogD (pH = 7.4): 1.000511
• Log P: 1.1522176
• 摩尔折射率: 118.1993 cm^3
• 极化性: 40.08477 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 1.55
• LOG S: -4.84
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5