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

• ChemBase编号: 642813
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1sccc1)C)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1cccs1)C)C(=O)N(C)C
• InChI: InChI=1S/C19H26N4OS/c1-5-10-23-17-9-8-14(22(4)13-15-7-6-11-25-15)12-16(17)18(20-23)19(24)21(2)3/h5-7,11,14H,1,8-10,12-13H2,2-4H3
• InChIKey: GPZMYXHFFAIKCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.23226719
• LogD (pH = 7.4): 1.3382102
• Log P: 2.9919288
• 摩尔折射率: 115.0364 cm^3
• 极化性: 38.87942 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.62
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6