3-(1H-pyrazol-1-ylmethyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}benzamide

• ChemBase编号: 728840
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(nc(cs1)CNC(=O)c1cc(Cn2nccc2)ccc1)N1CCCC1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H21N5OS/c25-18(16-6-3-5-15(11-16)13-24-10-4-7-21-24)20-12-17-14-26-19(22-17)23-8-1-2-9-23/h3-7,10-11,14H,1-2,8-9,12-13H2,(H,20,25)
• InChIKey: QJSKQDHICHKBQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-1-ylmethyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}benzamide
• IUPAC传统名: 3-(pyrazol-1-ylmethyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}benzamide
• 别名: 3-(1H-pyrazol-1-ylmethyl)-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.697571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8622227
• LogD (pH = 7.4): 2.862718
• Log P: 2.8627245
• 摩尔折射率: 114.2908 cm^3
• 极化性: 38.315563 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.76
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6