{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase编号: 710171
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H23N5/c1-21(10-16-12-6-4-8-14(12)18-20-16)9-15-11-5-2-3-7-13(11)17-19-15/h2-10H2,1H3,(H,17,19)(H,18,20)
• InChIKey: XBXMEBZYXHDRBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: N-methyl-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.119156
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9623712
• LogD (pH = 7.4): 2.3891916
• Log P: 2.3985546
• 摩尔折射率: 85.9701 cm^3
• 极化性: 31.701185 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.95
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4