N-cyclopropyl-4-[({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)amino]pyridine-2-carboxamide

• ChemBase编号: 345024
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNc1cc(C(=O)NC2CC2)ncc1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CC1)CNc1ccnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C19H25N5O/c1-13-9-14(2)24(23-13)12-19(6-7-19)11-21-16-5-8-20-17(10-16)18(25)22-15-3-4-15/h5,8-10,15H,3-4,6-7,11-12H2,1-2H3,(H,20,21)(H,22,25)
• InChIKey: DVZSKXKOUDQSLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-[({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)amino]pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-[({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)amino]pyridine-2-carboxamide
• 别名: N-cyclopropyl-4-[({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)amino]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.70535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1989683
• LogD (pH = 7.4): 1.2813442
• Log P: 1.2825041
• 摩尔折射率: 109.4653 cm^3
• 极化性: 36.531662 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.62
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7