[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 621818
• 分子式: C22H32N6
• 平均质量: 380.52968
• 单一同位素质量: 380.26884505
• SMILES: n1(nc(c(c1C)CN(Cc1ccncc1)CCCn1cncc1)C)C(C)(C)C
• Canonical SMILES: Cc1nn(c(c1CN(Cc1ccncc1)CCCn1ccnc1)C)C(C)(C)C
• InChI: InChI=1S/C22H32N6/c1-18-21(19(2)28(25-18)22(3,4)5)16-27(15-20-7-9-23-10-8-20)13-6-12-26-14-11-24-17-26/h7-11,14,17H,6,12-13,15-16H2,1-5H3
• InChIKey: SJCQNBZDIOXHRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl][3-(imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine
• 别名: N-[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(1H-imidazol-1-yl)-N-(pyridin-4-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8553252
• LogD (pH = 7.4): 1.3797808
• Log P: 2.201081
• 摩尔折射率: 126.3125 cm^3
• 极化性: 43.703205 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -1.62
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 9