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

• ChemBase编号: 396645
• 分子式: C24H29N5OS
• 平均质量: 435.58496
• 单一同位素质量: 435.20928157
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1nc(cs1)c1ccccc1)C)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1scc(n1)c1ccccc1)C)C(=O)N(C)C
• InChI: InChI=1S/C24H29N5OS/c1-5-13-29-21-12-11-18(14-19(21)23(26-29)24(30)27(2)3)28(4)15-22-25-20(16-31-22)17-9-7-6-8-10-17/h5-10,16,18H,1,11-15H2,2-4H3
• InChIKey: LXIOXPIMRNFOQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{methyl[(4-phenyl-1,3-thiazol-2-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[(4-phenyl-1,3-thiazol-2-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[(4-phenyl-1,3-thiazol-2-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): 1.5931259
• LogD (pH = 7.4): 3.3175678
• Log P: 3.8440824
• 摩尔折射率: 137.4461 cm^3
• 极化性: 48.952774 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -5.08
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7