N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 391637
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n12c(C(=O)NCC3(Cn4nc(cc4C)C)CC3)cccc1ccn2
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2cccc3n2ncc3)CC1
• InChI: InChI=1S/C18H21N5O/c1-13-10-14(2)22(21-13)12-18(7-8-18)11-19-17(24)16-5-3-4-15-6-9-20-23(15)16/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,19,24)
• InChIKey: YQDCLGLNBZSHRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6823015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6228436
• LogD (pH = 7.4): 1.625883
• Log P: 1.6259218
• 摩尔折射率: 114.3866 cm^3
• 极化性: 35.19279 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.15
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5