N-(1H-1,3-benzodiazol-2-ylmethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 369804
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)Cc1nc2c([nH]1)cccc2
• Canonical SMILES: Cn1nc(c(c1C)CN(C1CC1)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H23N5/c1-12-15(13(2)22(3)21-12)10-23(14-8-9-14)11-18-19-16-6-4-5-7-17(16)20-18/h4-7,14H,8-11H2,1-3H3,(H,19,20)
• InChIKey: ZWKZQAPMBDMLLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-[(trimethylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: (1H-benzimidazol-2-ylmethyl)cyclopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 11.47989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0566897
• LogD (pH = 7.4): 2.153133
• Log P: 2.2228963
• 摩尔折射率: 103.3066 cm^3
• 极化性: 36.358875 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.22
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5