5-({[2-(4-chlorophenyl)ethyl]carbamoyl}methyl)-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 339084
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: c1(c2c(n[nH]1)CCN(C2)CC(=O)NCCc1ccc(Cl)cc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)CC(=O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClN5O2/c1-20-18(26)17-14-10-24(9-7-15(14)22-23-17)11-16(25)21-8-6-12-2-4-13(19)5-3-12/h2-5H,6-11H2,1H3,(H,20,26)(H,21,25)(H,22,23)
• InChIKey: YAMKDQKZCIZPPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-(4-chlorophenyl)ethyl]carbamoyl}methyl)-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-({[2-(4-chlorophenyl)ethyl]carbamoyl}methyl)-N-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(2-{[2-(4-chlorophenyl)ethyl]amino}-2-oxoethyl)-N-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.395944
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.36345762
• LogD (pH = 7.4): 0.7813
• Log P: 0.79475176
• 摩尔折射率: 101.8484 cm^3
• 极化性: 38.13333 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.07
• LOG S: -3.71
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6