{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine

• ChemBase编号: 595990
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: n1n2c(cc1CN(Cc1n[nH]c3c1CCC3)C)CNCCC2
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H24N6/c1-21(11-16-14-4-2-5-15(14)18-19-16)10-12-8-13-9-17-6-3-7-22(13)20-12/h8,17H,2-7,9-11H2,1H3,(H,18,19)
• InChIKey: NIVHKGYTSDCSTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• 别名: N-methyl-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.417598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.517046
• LogD (pH = 7.4): -0.59020627
• Log P: 0.6726675
• 摩尔折射率: 99.6943 cm^3
• 极化性: 33.30196 Å^3
• 极化表面积: 61.77 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: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -0.85
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4