4-chloro-5-{1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazol-4-yl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 314608
• 分子式: C14H16ClN7S
• 平均质量: 349.84174
• 单一同位素质量: 349.08764223
• SMILES: c1(c2nnn(c2)Cc2n[nH]c(c2)C2CC2)c(nc(s1)N(C)C)Cl
• Canonical SMILES: Clc1nc(sc1c1nnn(c1)Cc1n[nH]c(c1)C1CC1)N(C)C
• InChI: InChI=1S/C14H16ClN7S/c1-21(2)14-16-13(15)12(23-14)11-7-22(20-19-11)6-9-5-10(18-17-9)8-3-4-8/h5,7-8H,3-4,6H2,1-2H3,(H,17,18)
• InChIKey: CGKXRLHBYQYUTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-{1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazol-4-yl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-5-{1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1,2,3-triazol-4-yl}-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 4-chloro-5-{1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazol-4-yl}-N,N-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.767542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0582552
• LogD (pH = 7.4): 3.0587733
• Log P: 3.05878
• 摩尔折射率: 102.964 cm^3
• 极化性: 34.708786 Å^3
• 极化表面积: 75.52 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.68
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5