N-cyclohexyl-N-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 642969
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c1(C(=O)N(Cc2ccncc2)C2CCCCC2)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccncc1)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C21H28N4OS/c26-21(19-14-23-20(27-19)16-24-12-4-5-13-24)25(18-6-2-1-3-7-18)15-17-8-10-22-11-9-17/h8-11,14,18H,1-7,12-13,15-16H2
• InChIKey: JVMVTGPGGUTLBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-cyclohexyl-N-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-cyclohexyl-N-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6281397
• LogD (pH = 7.4): 2.734413
• Log P: 2.7889023
• 摩尔折射率: 108.8029 cm^3
• 极化性: 41.815907 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.35
• LOG S: -2.71
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6