N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 364455
• 分子式: C20H24N6OS
• 平均质量: 396.50916
• 单一同位素质量: 396.17323042
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1sc(nc1)CN1CCCC1)C
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C20H24N6OS/c1-14(16-11-23-26(15(16)2)18-7-3-4-8-21-18)24-20(27)17-12-22-19(28-17)13-25-9-5-6-10-25/h3-4,7-8,11-12,14H,5-6,9-10,13H2,1-2H3,(H,24,27)
• InChIKey: ZOOAYTOACCZDHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-2-(1-pyrrolidinylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.477978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0050285
• LogD (pH = 7.4): 2.0087254
• Log P: 2.0623682
• 摩尔折射率: 111.1357 cm^3
• 极化性: 41.525948 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.72
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6