N-(cyclopropylmethyl)-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-N-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 761604
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(CC1CC1)CCC)C(=O)N1CCOCC1
• Canonical SMILES: CCCN(C1CCc2c(C1)c(nn2CC(C)C)C(=O)N1CCOCC1)CC1CC1
• InChI: InChI=1S/C23H38N4O2/c1-4-9-26(16-18-5-6-18)19-7-8-21-20(14-19)22(24-27(21)15-17(2)3)23(28)25-10-12-29-13-11-25/h17-19H,4-16H2,1-3H3
• InChIKey: NRJCPSUVFVBIAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-N-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(cyclopropylmethyl)-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-N-propyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(cyclopropylmethyl)-1-isobutyl-3-(4-morpholinylcarbonyl)-N-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15935339
• LogD (pH = 7.4): 0.6685715
• Log P: 3.3090348
• 摩尔折射率: 128.4045 cm^3
• 极化性: 44.764423 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 2.83
• LOG S: -3.31
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5