N-(cyclopropylmethyl)-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 582961
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC1CC1)C(=O)N1CCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC1CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H28N4O/c1-2-9-23-17-8-7-15(20-13-14-5-6-14)12-16(17)18(21-23)19(24)22-10-3-4-11-22/h2,14-15,20H,1,3-13H2
• InChIKey: GOHMKCMIIPPOEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(cyclopropylmethyl)-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(cyclopropylmethyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0566256
• LogD (pH = 7.4): -0.29338464
• Log P: 2.157901
• 摩尔折射率: 107.7222 cm^3
• 极化性: 36.541485 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -4.26
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6