N-(cyclopropylmethyl)-1-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 719439
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1CC1)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC1CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H30N4O/c1-2-23-17-9-8-15(20-13-14-6-7-14)12-16(17)18(21-23)19(24)22-10-4-3-5-11-22/h14-15,20H,2-13H2,1H3
• InChIKey: XTPFOHIRONIYNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-1-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(cyclopropylmethyl)-1-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(cyclopropylmethyl)-1-ethyl-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -4.41
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.98664707
• LogD (pH = 7.4): -0.2252802
• Log P: 2.2280278
• 摩尔折射率: 107.9091 cm^3
• 极化性: 36.704247 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3