N,N-dimethyl-5-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 783102
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1nc(sc1)C)C)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1csc(n1)C)C)C(=O)N(C)C
• InChI: InChI=1S/C19H27N5OS/c1-6-9-24-17-8-7-15(23(5)11-14-12-26-13(2)20-14)10-16(17)18(21-24)19(25)22(3)4/h6,12,15H,1,7-11H2,2-5H3
• InChIKey: JXEMGWQYHHIKLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-N,N-dimethyl-5-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07345759
• LogD (pH = 7.4): 1.6546328
• Log P: 1.9423769
• 摩尔折射率: 117.2734 cm^3
• 极化性: 39.77239 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -3.5
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6