1-(4-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)isoquinoline

• ChemBase编号: 499238
• 分子式: C21H20N6S
• 平均质量: 388.4887
• 单一同位素质量: 388.14701567
• SMILES: n1(c2c3c(ccn2)cccc3)ncc(c1)C1=CCN(Cc2nnc(s2)C)CC1
• Canonical SMILES: Cc1nnc(s1)CN1CCC(=CC1)c1cnn(c1)c1nccc2c1cccc2
• InChI: InChI=1S/C21H20N6S/c1-15-24-25-20(28-15)14-26-10-7-16(8-11-26)18-12-23-27(13-18)21-19-5-3-2-4-17(19)6-9-22-21/h2-7,9,12-13H,8,10-11,14H2,1H3
• InChIKey: ZEYUXSOSZDSWMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)isoquinoline
• IUPAC传统名: 1-(4-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl}pyrazol-1-yl)isoquinoline
• 别名: 1-(4-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)isoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7051334
• LogD (pH = 7.4): 2.4706335
• Log P: 2.4982507
• 摩尔折射率: 114.1497 cm^3
• 极化性: 43.293945 Å^3
• 极化表面积: 59.73 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: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.56
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4