N-methyl-2-(methylamino)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 686938
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: c1(nc(sc1)NC)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CNc1scc(n1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C14H19N5OS/c1-15-14-16-12(8-21-14)13(20)19(2)7-11-9-5-3-4-6-10(9)17-18-11/h8H,3-7H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: OPEIGNHXMAYUAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylamino)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-methyl-2-(methylamino)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: N-methyl-2-(methylamino)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.355368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7992666
• LogD (pH = 7.4): 1.7993848
• Log P: 1.7993864
• 摩尔折射率: 84.7248 cm^3
• 极化性: 30.549555 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.03
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4