N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)cyclopropanamine

• ChemBase编号: 493713
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: n1c(sc2c1CCCC2)CN(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN(C1CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H22N4S/c1-19-9-12(8-17-19)10-20(13-6-7-13)11-16-18-14-4-2-3-5-15(14)21-16/h8-9,13H,2-7,10-11H2,1H3
• InChIKey: VJXGVHJDNUZLAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)cyclopropanamine
• IUPAC传统名: N-[(1-methylpyrazol-4-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)cyclopropanamine
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6566854
• LogD (pH = 7.4): 2.6682837
• Log P: 2.723109
• 摩尔折射率: 96.8598 cm^3
• 极化性: 32.742348 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 2.13
• LOG S: -2.22
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5