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

• ChemBase编号: 844366
• 分子式: C22H37N5O
• 平均质量: 387.56208
• 单一同位素质量: 387.29981083
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCN(CC)CC)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCN(CC)CC)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H37N5O/c1-4-13-27-20-11-10-18(23-12-16-25(5-2)6-3)17-19(20)21(24-27)22(28)26-14-8-7-9-15-26/h4,18,23H,1,5-17H2,2-3H3
• InChIKey: YZAFQEKLNYMWSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.134909
• LogD (pH = 7.4): 0.28375348
• Log P: 2.554153
• 摩尔折射率: 127.8975 cm^3
• 极化性: 44.32331 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.6
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6