(cyclopropylmethyl)({3-methyl-1-[2-(thiomorpholin-4-yl)ethyl]-1H-pyrazol-4-yl}methyl)amine

• ChemBase编号: 554289
• 分子式: C15H26N4S
• 平均质量: 294.45874
• 单一同位素质量: 294.18781785
• SMILES: n1n(cc(c1C)CNCC1CC1)CCN1CCSCC1
• Canonical SMILES: Cc1nn(cc1CNCC1CC1)CCN1CCSCC1
• InChI: InChI=1S/C15H26N4S/c1-13-15(11-16-10-14-2-3-14)12-19(17-13)5-4-18-6-8-20-9-7-18/h12,14,16H,2-11H2,1H3
• InChIKey: HCBBCDNMBQGMGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclopropylmethyl)({3-methyl-1-[2-(thiomorpholin-4-yl)ethyl]-1H-pyrazol-4-yl}methyl)amine
• IUPAC传统名: (cyclopropylmethyl)({3-methyl-1-[2-(thiomorpholin-4-yl)ethyl]pyrazol-4-yl}methyl)amine
• 别名: (cyclopropylmethyl){[3-methyl-1-(2-thiomorpholin-4-ylethyl)-1H-pyrazol-4-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.1274376
• LogD (pH = 7.4): -1.2250372
• Log P: 1.2512054
• 摩尔折射率: 98.1221 cm^3
• 极化性: 33.730175 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -1.71
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 7