N-[2-(diethylamino)ethyl]-1-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 723989
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCN(CC)CC)C(=O)N1CCCCC1
• Canonical SMILES: CCN(CCNC1CCc2c(C1)c(nn2CC)C(=O)N1CCCCC1)CC
• InChI: InChI=1S/C21H37N5O/c1-4-24(5-2)15-12-22-17-10-11-19-18(16-17)20(23-26(19)6-3)21(27)25-13-8-7-9-14-25/h17,22H,4-16H2,1-3H3
• InChIKey: BFTXHQWODUDTOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-1-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(diethylamino)ethyl]-1-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N,N-diethyl-N'-[1-ethyl-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.510083
• LogD (pH = 7.4): -0.09214273
• Log P: 2.179711
• 摩尔折射率: 123.4834 cm^3
• 极化性: 42.641693 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.42
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4