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

• ChemBase编号: 546175
• 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)NCCc1sccc1)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCc1cccs1)C(=O)N(C)C
• InChI: InChI=1S/C19H26N4OS/c1-4-11-23-17-8-7-14(20-10-9-15-6-5-12-25-15)13-16(17)18(21-23)19(24)22(2)3/h4-6,12,14,20H,1,7-11,13H2,2-3H3
• InChIKey: RBTFGMMUSDZZPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-(prop-2-en-1-yl)-5-{[2-(thiophen-2-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,N-dimethyl-1-(prop-2-en-1-yl)-5-{[2-(thiophen-2-yl)ethyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-N,N-dimethyl-5-{[2-(2-thienyl)ethyl]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: 1
• LogD (pH = 5.5): -0.30555624
• LogD (pH = 7.4): 0.5806682
• Log P: 2.897542
• 摩尔折射率: 114.6071 cm^3
• 极化性: 38.800613 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -4.65
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7