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

• ChemBase编号: 379831
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCN(CC)CC)C(=O)N1CCCCC1
• Canonical SMILES: CCN(CCNC1CCc2c(C1)c(nn2C)C(=O)N1CCCCC1)CC
• InChI: InChI=1S/C20H35N5O/c1-4-24(5-2)14-11-21-16-9-10-18-17(15-16)19(22-23(18)3)20(26)25-12-7-6-8-13-25/h16,21H,4-15H2,1-3H3
• InChIKey: MDWITJZWTTYYJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(diethylamino)ethyl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N,N-diethyl-N'-[1-methyl-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): -2.867413
• LogD (pH = 7.4): -0.4499924
• Log P: 1.8229032
• 摩尔折射率: 118.7348 cm^3
• 极化性: 40.800232 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 1.4
• LOG S: -3.16
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4